(3Z)-5-[bis[[tert-butyl(diphenyl)silyl]oxy]methyl]-3-octadec-9-enylideneoxolan-2-one

C55H76O4Si2 — CID 67605197

About (3Z)-5-[bis[[tert-butyl(diphenyl)silyl]oxy]methyl]-3-octadec-9-enylideneoxolan-2-one

(3Z)-5-[bis[[tert-butyl(diphenyl)silyl]oxy]methyl]-3-octadec-9-enylideneoxolan-2-one (PubChem CID 67605197) has the molecular formula C55H76O4Si2 and a molecular weight of 857.38 g/mol. Its IUPAC name is (3Z)-5-[bis[[tert-butyl(diphenyl)silyl]oxy]methyl]-3-octadec-9-enylideneoxolan-2-one.

Molecular Properties

• Compound Name: (3Z)-5-[bis[[tert-butyl(diphenyl)silyl]oxy]methyl]-3-octadec-9-enylideneoxolan-2-one
• PubChem CID: 67605197
• Molecular Formula: C55H76O4Si2
• Molecular Weight: 857.38 g/mol
• Exact Mass: 856.53
• IUPAC Name: (3Z)-5-[bis[[tert-butyl(diphenyl)silyl]oxy]methyl]-3-octadec-9-enylideneoxolan-2-one
• SMILES: CCCCCCCCC=CCCCCCCC/C=C1/CC(C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC1=O
• InChI: InChI=1S/C55H76O4Si2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-36-46-45-51(57-52(46)56)53(58-60(54(2,3)4,47-37-28-23-29-38-47)48-39-30-24-31-40-48)59-61(55(5,6)7,49-41-32-25-33-42-49)50-43-34-26-35-44-50/h15-16,23-26,28-44,51,53H,8-14,17-22,27,45H2,1-7H3/b16-15?,46-36-
• InChIKey: UUUKYHZSLBUXTE-JGIXGIRLSA-N
• XLogP: 12.75
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 24
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.38
LogP ≤ 5	12.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-5-[bis[[tert-butyl(diphenyl)silyl]oxy]methyl]-3-octadec-9-enylideneoxolan-2-one?

The IUPAC name of (3Z)-5-[bis[[tert-butyl(diphenyl)silyl]oxy]methyl]-3-octadec-9-enylideneoxolan-2-one (CID 67605197) is (3Z)-5-[bis[[tert-butyl(diphenyl)silyl]oxy]methyl]-3-octadec-9-enylideneoxolan-2-one.

What is the SMILES notation for (3Z)-5-[bis[[tert-butyl(diphenyl)silyl]oxy]methyl]-3-octadec-9-enylideneoxolan-2-one?

The canonical SMILES for (3Z)-5-[bis[[tert-butyl(diphenyl)silyl]oxy]methyl]-3-octadec-9-enylideneoxolan-2-one is CCCCCCCCC=CCCCCCCC/C=C1/CC(C(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)OC1=O.

What is the InChIKey of (3Z)-5-[bis[[tert-butyl(diphenyl)silyl]oxy]methyl]-3-octadec-9-enylideneoxolan-2-one?

The InChIKey is UUUKYHZSLBUXTE-JGIXGIRLSA-N. The full InChI is InChI=1S/C55H76O4Si2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-36-46-45-51(57-52(46)56)53(58-60(54(2,3)4,47-37-28-23-29-38-47)48-39-30-24-31-40-48)59-61(55(5,6)7,49-41-32-25-33-42-49)50-43-34-26-35-44-50/h15-16,23-26,28-44,51,53H,8-14,17-22,27,45H2,1-7H3/b16-15?,46-36-.

What are the key properties of (3Z)-5-[bis[[tert-butyl(diphenyl)silyl]oxy]methyl]-3-octadec-9-enylideneoxolan-2-one?

(3Z)-5-[bis[[tert-butyl(diphenyl)silyl]oxy]methyl]-3-octadec-9-enylideneoxolan-2-one has a molecular weight of 857.38 g/mol, XLogP of 12.75, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-5-[bis[[tert-butyl(diphenyl)silyl]oxy]methyl]-3-octadec-9-enylideneoxolan-2-one is sourced from PubChem (CID 67605197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).